Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 30 8 5454 1493 219 Max 73 31 9 5462 1525 228 Sum 5187 2197 611 393067 108677 16073 bravais-lattice index = 14 lattice parameter (alat) = 12.6026 a.u. unit-cell volume = 2666.2672 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.602583 celldm(2)= 0.968511 celldm(3)= 1.378468 celldm(4)= 0.066970 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.968511 0.000000 ) a(3) = ( 0.000000 0.092317 1.375373 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.032513 -0.069303 ) b(3) = ( 0.000000 0.000000 0.727076 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Au 11.00 196.96660 Au( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2423585), wk = 0.0416667 k( 3) = ( 0.0000000 0.2581282 -0.0173259), wk = 0.0416667 k( 4) = ( 0.0000000 0.2581282 0.2250327), wk = 0.0416667 k( 5) = ( 0.0000000 0.2581282 -0.2596844), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5162564 0.0346517), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5162564 0.2770103), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2423585), wk = 0.0833333 k( 10) = ( 0.2500000 0.2581282 -0.0173259), wk = 0.0833333 k( 11) = ( 0.2500000 0.2581282 0.2250327), wk = 0.0833333 k( 12) = ( 0.2500000 0.2581282 -0.2596844), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5162564 0.0346517), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5162564 0.2770103), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2423585), wk = 0.0416667 k( 17) = ( -0.5000000 0.2581282 -0.0173259), wk = 0.0416667 k( 18) = ( -0.5000000 0.2581282 0.2250327), wk = 0.0416667 k( 19) = ( -0.5000000 0.2581282 -0.2596844), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5162564 0.0346517), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5162564 0.2770103), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 393067 G-vectors FFT dimensions: ( 90, 81, 120) Smooth grid: 108677 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 412, 158) NL pseudopotentials 1.71 Mb ( 206, 544) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5462) G-vector shells 0.04 Mb ( 5235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.97 Mb ( 412, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.62 Mb ( 544, 2, 158) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 131.99127, renormalised to 132.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 96.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 1.8 total cpu time spent up to now is 57.7 secs total energy = -831.61636485 Ry Harris-Foulkes estimate = -832.25571752 Ry estimated scf accuracy < 0.88739589 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 4.2 total cpu time spent up to now is 89.3 secs total energy = -831.48147670 Ry Harris-Foulkes estimate = -832.38662579 Ry estimated scf accuracy < 2.34101641 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 5.0 negative rho (up, down): 1.752E-03 0.000E+00 total cpu time spent up to now is 128.1 secs total energy = -801.54184814 Ry Harris-Foulkes estimate = -854.67698523 Ry estimated scf accuracy < 49727.80825245 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 9.1 total cpu time spent up to now is 159.1 secs total energy = -831.71902855 Ry Harris-Foulkes estimate = -831.82867685 Ry estimated scf accuracy < 3.75336676 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 5.0 total cpu time spent up to now is 187.0 secs total energy = -829.33849758 Ry Harris-Foulkes estimate = -832.62313575 Ry estimated scf accuracy < 823.03465966 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 3.8 total cpu time spent up to now is 214.4 secs total energy = -832.00824371 Ry Harris-Foulkes estimate = -831.98188216 Ry estimated scf accuracy < 0.33729353 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 1.9 total cpu time spent up to now is 233.1 secs total energy = -832.00587358 Ry Harris-Foulkes estimate = -832.01760676 Ry estimated scf accuracy < 0.75490442 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 252.6 secs total energy = -832.01277794 Ry Harris-Foulkes estimate = -832.01954418 Ry estimated scf accuracy < 0.57267441 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 270.9 secs total energy = -832.01405314 Ry Harris-Foulkes estimate = -832.01700909 Ry estimated scf accuracy < 0.37911986 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 288.6 secs total energy = -832.01494813 Ry Harris-Foulkes estimate = -832.01612971 Ry estimated scf accuracy < 0.28592739 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 306.5 secs total energy = -832.01475777 Ry Harris-Foulkes estimate = -832.01526150 Ry estimated scf accuracy < 0.20017696 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 324.3 secs total energy = -832.00497270 Ry Harris-Foulkes estimate = -832.01481826 Ry estimated scf accuracy < 0.15204801 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 344.5 secs total energy = -832.00586033 Ry Harris-Foulkes estimate = -832.02169582 Ry estimated scf accuracy < 0.85448835 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 364.2 secs total energy = -832.01320405 Ry Harris-Foulkes estimate = -832.01336002 Ry estimated scf accuracy < 0.00525313 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.98E-06, avg # of iterations = 9.5 total cpu time spent up to now is 391.3 secs total energy = -832.01330778 Ry Harris-Foulkes estimate = -832.01331335 Ry estimated scf accuracy < 0.00020152 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.4 total cpu time spent up to now is 412.1 secs total energy = -832.01331656 Ry Harris-Foulkes estimate = -832.01331810 Ry estimated scf accuracy < 0.00001590 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.4 total cpu time spent up to now is 432.6 secs total energy = -832.01331797 Ry Harris-Foulkes estimate = -832.01331821 Ry estimated scf accuracy < 0.00000466 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 451.7 secs total energy = -832.01331817 Ry Harris-Foulkes estimate = -832.01331823 Ry estimated scf accuracy < 0.00000094 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 2.6 total cpu time spent up to now is 472.6 secs total energy = -832.01331825 Ry Harris-Foulkes estimate = -832.01331826 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.1 total cpu time spent up to now is 494.1 secs total energy = -832.01331825 Ry Harris-Foulkes estimate = -832.01331827 Ry estimated scf accuracy < 0.00000086 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 513.8 secs total energy = -832.01331827 Ry Harris-Foulkes estimate = -832.01331827 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 1.1 total cpu time spent up to now is 531.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13575 PWs) bands (ev): -9.2539 -9.2539 -9.1314 -9.1314 -6.7081 -6.7081 -6.4437 -6.4437 -6.3507 -6.3507 -6.2879 -6.2879 -6.1278 -6.1278 -6.0448 -6.0448 -5.2967 -5.2967 -5.2920 -5.2920 -5.2682 -5.2682 -5.2301 -5.2301 -4.9472 -4.9472 -4.9307 -4.9307 -4.9155 -4.9155 -4.8687 -4.8687 -3.1546 -3.1546 -3.1484 -3.1484 -3.1172 -3.1172 -3.1022 -3.1022 -3.0946 -3.0946 -3.0682 -3.0682 -2.8070 -2.8070 -2.7731 -2.7731 -2.7716 -2.7716 -2.7557 -2.7557 -2.7487 -2.7487 -2.7093 -2.7093 -2.6392 -2.6392 -1.7996 -1.7996 -0.2681 -0.2681 0.2775 0.2775 0.5629 0.5629 0.8067 0.8067 0.9518 0.9518 1.0336 1.0336 1.3015 1.3015 1.5949 1.5949 1.8512 1.8512 1.8879 1.8879 2.0646 2.0646 2.1014 2.1014 2.3991 2.3991 2.6596 2.6596 2.7262 2.7262 3.0244 3.0244 3.1762 3.1762 3.3900 3.3900 3.6437 3.6437 3.7672 3.7672 3.8835 3.8835 3.9159 3.9159 4.0392 4.0392 4.1566 4.1566 4.3900 4.3900 4.4479 4.4479 4.5290 4.5290 4.6344 4.6344 4.7996 4.7996 5.0176 5.0176 5.0885 5.0885 5.3277 5.3277 5.4623 5.4623 5.7188 5.7188 6.0005 6.0005 6.2203 6.2203 7.1899 7.1899 8.6533 8.6533 9.0090 9.0090 9.0731 9.0731 9.3042 9.3042 9.8149 9.8149 10.0683 10.0683 10.2355 10.2355 10.2691 10.2691 10.6074 10.6074 10.6902 10.6902 10.7465 10.7465 11.0124 11.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2424 ( 13600 PWs) bands (ev): -9.2287 -9.2287 -9.1565 -9.1565 -6.7082 -6.7082 -6.4590 -6.4590 -6.3492 -6.3492 -6.2757 -6.2757 -6.1281 -6.1281 -6.0648 -6.0648 -5.2924 -5.2924 -5.2869 -5.2869 -5.2683 -5.2683 -5.2193 -5.2193 -4.9458 -4.9458 -4.9361 -4.9361 -4.9093 -4.9093 -4.8747 -4.8747 -3.1432 -3.1432 -3.1296 -3.1296 -3.1179 -3.1179 -3.1006 -3.1006 -3.0927 -3.0927 -3.0591 -3.0591 -2.7918 -2.7918 -2.7793 -2.7793 -2.7695 -2.7695 -2.7640 -2.7640 -2.7474 -2.7474 -2.7314 -2.7314 -2.4888 -2.4888 -2.0479 -2.0479 -0.2452 -0.2452 0.4064 0.4064 0.6070 0.6070 0.7781 0.7781 1.0042 1.0042 1.1180 1.1180 1.2963 1.2963 1.6551 1.6551 1.7955 1.7955 1.9216 1.9216 2.0570 2.0570 2.1865 2.1865 2.2816 2.2816 2.4081 2.4081 2.7848 2.7848 2.8626 2.8626 3.1550 3.1550 3.3043 3.3043 3.4388 3.4388 3.5520 3.5520 3.7361 3.7361 3.8500 3.8500 3.9757 3.9757 4.2667 4.2667 4.3156 4.3156 4.6311 4.6311 4.7888 4.7888 4.8686 4.8686 5.0368 5.0368 5.1085 5.1085 5.2216 5.2216 5.3875 5.3875 5.4465 5.4465 5.6326 5.6326 5.9636 5.9636 6.1361 6.1361 7.6864 7.6864 8.6303 8.6303 9.0160 9.0160 9.1345 9.1345 9.3550 9.3550 9.6127 9.6127 9.8896 9.8896 10.0582 10.0582 10.1502 10.1502 10.2873 10.2873 10.5422 10.5422 10.7830 10.7830 10.8493 10.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2581-0.0173 ( 13612 PWs) bands (ev): -9.2296 -9.2296 -9.1335 -9.1335 -6.7094 -6.7094 -6.4952 -6.4952 -6.3522 -6.3522 -6.3091 -6.3091 -6.0946 -6.0946 -6.0271 -6.0271 -5.2975 -5.2975 -5.2913 -5.2913 -5.2652 -5.2652 -5.2328 -5.2328 -4.9471 -4.9471 -4.9339 -4.9339 -4.9293 -4.9293 -4.8925 -4.8925 -3.1615 -3.1615 -3.1387 -3.1387 -3.1132 -3.1132 -3.1041 -3.1041 -3.0914 -3.0914 -3.0764 -3.0764 -2.8029 -2.8029 -2.7785 -2.7785 -2.7714 -2.7714 -2.7669 -2.7669 -2.7575 -2.7575 -2.7354 -2.7354 -2.4894 -2.4894 -1.8812 -1.8812 -0.2681 -0.2681 0.2377 0.2377 0.5083 0.5083 0.7206 0.7206 0.9856 0.9856 1.2113 1.2113 1.2281 1.2281 1.6331 1.6331 1.7433 1.7433 1.8384 1.8384 1.9131 1.9131 2.0959 2.0959 2.4509 2.4509 2.6229 2.6229 2.7770 2.7770 2.9495 2.9495 3.1958 3.1958 3.4375 3.4375 3.5473 3.5473 3.6752 3.6752 3.9137 3.9137 4.0348 4.0348 4.1253 4.1253 4.1991 4.1991 4.3877 4.3877 4.5599 4.5599 4.6517 4.6517 4.8083 4.8083 4.9218 4.9218 5.1247 5.1247 5.2669 5.2669 5.4300 5.4300 5.5152 5.5152 5.6487 5.6487 5.9913 5.9913 6.2140 6.2140 7.5723 7.5723 8.4738 8.4738 8.8095 8.8095 9.1258 9.1258 9.3060 9.3060 9.6220 9.6220 9.6923 9.6923 9.9634 9.9634 10.1048 10.1048 10.3511 10.3511 10.6014 10.6014 10.7106 10.7106 10.8903 10.8903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2581 0.2250 ( 13591 PWs) bands (ev): -9.2063 -9.2063 -9.1559 -9.1559 -6.7095 -6.7095 -6.5081 -6.5081 -6.3506 -6.3506 -6.3092 -6.3092 -6.0879 -6.0879 -6.0461 -6.0461 -5.2916 -5.2916 -5.2887 -5.2887 -5.2650 -5.2650 -5.2202 -5.2202 -4.9459 -4.9459 -4.9388 -4.9388 -4.9256 -4.9256 -4.8944 -4.8944 -3.1389 -3.1389 -3.1316 -3.1316 -3.1136 -3.1136 -3.1017 -3.1017 -3.0887 -3.0887 -3.0651 -3.0651 -2.8030 -2.8030 -2.7793 -2.7793 -2.7748 -2.7748 -2.7671 -2.7671 -2.7617 -2.7617 -2.7384 -2.7384 -2.3355 -2.3355 -2.1275 -2.1275 -0.2513 -0.2513 0.3940 0.3940 0.5857 0.5857 0.8021 0.8021 1.1010 1.1010 1.2257 1.2257 1.2858 1.2858 1.4079 1.4079 1.5433 1.5433 1.7837 1.7837 1.9127 1.9127 2.1468 2.1468 2.3391 2.3391 2.5308 2.5308 2.7861 2.7861 2.8497 2.8497 3.1429 3.1429 3.3459 3.3459 3.3835 3.3835 3.6076 3.6076 3.7939 3.7939 3.8842 3.8842 4.3473 4.3473 4.4258 4.4258 4.5632 4.5632 4.6339 4.6339 4.6770 4.6770 4.9722 4.9722 5.0708 5.0708 5.2359 5.2359 5.3505 5.3505 5.4129 5.4129 5.5004 5.5004 5.6877 5.6877 5.9894 5.9894 6.1716 6.1716 7.6746 7.6746 8.4453 8.4453 8.8636 8.8636 9.0890 9.0890 9.3087 9.3087 9.4768 9.4768 9.5782 9.5782 9.8274 9.8274 10.1210 10.1210 10.3367 10.3367 10.3770 10.3770 10.7257 10.7257 10.8472 10.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2581-0.2597 ( 13600 PWs) bands (ev): -9.2161 -9.2161 -9.1453 -9.1453 -6.7095 -6.7095 -6.5109 -6.5109 -6.3508 -6.3508 -6.3125 -6.3125 -6.1162 -6.1162 -6.0121 -6.0121 -5.2937 -5.2937 -5.2869 -5.2869 -5.2657 -5.2657 -5.2190 -5.2190 -4.9456 -4.9456 -4.9367 -4.9367 -4.9274 -4.9274 -4.8931 -4.8931 -3.1431 -3.1431 -3.1247 -3.1247 -3.1141 -3.1141 -3.1015 -3.1015 -3.0917 -3.0917 -3.0618 -3.0618 -2.7897 -2.7897 -2.7783 -2.7783 -2.7724 -2.7724 -2.7700 -2.7700 -2.7614 -2.7614 -2.7335 -2.7335 -2.4746 -2.4746 -1.9807 -1.9807 -0.2675 -0.2675 0.4524 0.4524 0.6353 0.6353 0.6979 0.6979 0.8578 0.8578 1.1541 1.1541 1.2754 1.2754 1.5775 1.5775 1.6056 1.6056 1.8536 1.8536 1.9903 1.9903 2.1396 2.1396 2.2571 2.2571 2.4845 2.4845 2.7853 2.7853 2.9587 2.9587 3.1409 3.1409 3.2933 3.2933 3.5789 3.5789 3.6598 3.6598 3.7889 3.7889 3.8855 3.8855 4.2512 4.2512 4.3558 4.3558 4.4624 4.4624 4.6981 4.6981 4.8040 4.8040 4.8531 4.8531 4.9367 4.9367 5.2124 5.2124 5.3995 5.3995 5.4482 5.4482 5.4954 5.4954 5.7206 5.7206 5.8658 5.8658 6.1815 6.1815 7.8045 7.8045 8.4101 8.4101 8.8182 8.8182 9.0930 9.0930 9.2745 9.2745 9.4725 9.4725 9.7132 9.7132 9.9517 9.9517 10.1740 10.1740 10.2339 10.2339 10.3911 10.3911 10.7230 10.7230 10.8396 10.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5163 0.0347 ( 13620 PWs) bands (ev): -9.1989 -9.1989 -9.1416 -9.1416 -6.7106 -6.7106 -6.5439 -6.5439 -6.3541 -6.3541 -6.3316 -6.3316 -6.0577 -6.0577 -6.0117 -6.0117 -5.2981 -5.2981 -5.2907 -5.2907 -5.2619 -5.2619 -5.2348 -5.2348 -4.9509 -4.9509 -4.9429 -4.9429 -4.9310 -4.9310 -4.9211 -4.9211 -3.1646 -3.1646 -3.1336 -3.1336 -3.1087 -3.1087 -3.1052 -3.1052 -3.0855 -3.0855 -3.0839 -3.0839 -2.8115 -2.8115 -2.7930 -2.7930 -2.7789 -2.7789 -2.7673 -2.7673 -2.7636 -2.7636 -2.7500 -2.7500 -2.2327 -2.2327 -2.0732 -2.0732 -0.2687 -0.2687 0.1667 0.1667 0.4692 0.4692 0.7229 0.7229 1.1311 1.1311 1.1458 1.1458 1.1668 1.1668 1.6582 1.6582 1.7027 1.7027 1.7779 1.7779 1.9732 1.9732 2.1232 2.1232 2.3118 2.3118 2.4829 2.4829 2.7992 2.7992 2.9244 2.9244 3.2395 3.2395 3.4226 3.4226 3.6550 3.6550 3.7714 3.7714 3.8155 3.8155 4.0889 4.0889 4.2306 4.2306 4.3825 4.3825 4.3861 4.3861 4.5218 4.5218 4.5459 4.5459 4.6846 4.6846 5.0031 5.0031 5.0960 5.0960 5.5947 5.5947 5.6845 5.6845 5.7011 5.7011 5.8545 5.8545 6.0379 6.0379 6.2894 6.2894 7.7075 7.7075 8.4475 8.4475 8.5111 8.5111 9.0497 9.0497 9.3004 9.3004 9.4642 9.4642 9.6997 9.6997 9.8246 9.8246 10.0396 10.0396 10.1814 10.1814 10.3952 10.3952 10.4959 10.4959 10.7522 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5163 0.2770 ( 13617 PWs) bands (ev): -9.1929 -9.1929 -9.1450 -9.1450 -6.7108 -6.7108 -6.5587 -6.5587 -6.3535 -6.3535 -6.3401 -6.3401 -6.0857 -6.0857 -5.9872 -5.9872 -5.2935 -5.2935 -5.2879 -5.2879 -5.2622 -5.2622 -5.2192 -5.2192 -4.9503 -4.9503 -4.9458 -4.9458 -4.9274 -4.9274 -4.9212 -4.9212 -3.1395 -3.1395 -3.1261 -3.1261 -3.1090 -3.1090 -3.1030 -3.1030 -3.0858 -3.0858 -3.0671 -3.0671 -2.8088 -2.8088 -2.7962 -2.7962 -2.7776 -2.7776 -2.7713 -2.7713 -2.7593 -2.7593 -2.7495 -2.7495 -2.3233 -2.3233 -2.0418 -2.0418 -0.2746 -0.2746 0.4024 0.4024 0.5376 0.5376 0.8180 0.8180 0.9755 0.9755 1.1268 1.1268 1.2122 1.2122 1.3362 1.3362 1.5953 1.5953 1.8777 1.8777 1.9365 1.9365 2.1110 2.1110 2.1536 2.1536 2.5291 2.5291 2.7455 2.7455 2.9531 2.9531 3.1673 3.1673 3.2382 3.2382 3.5941 3.5941 3.7094 3.7094 3.8562 3.8562 4.0847 4.0847 4.3747 4.3747 4.4250 4.4250 4.4788 4.4788 4.5144 4.5144 4.7901 4.7901 4.9677 4.9677 5.0835 5.0835 5.3494 5.3494 5.4207 5.4207 5.6082 5.6082 5.7770 5.7770 5.9089 5.9089 5.9562 5.9562 6.2758 6.2758 7.7603 7.7603 8.3276 8.3276 8.6184 8.6184 8.9613 8.9613 9.1352 9.1352 9.3317 9.3317 9.5413 9.5413 9.6381 9.6381 9.7781 9.7781 10.2122 10.2122 10.4776 10.4776 10.5440 10.5440 10.7379 10.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13559 PWs) bands (ev): -9.2169 -9.2169 -9.1277 -9.1277 -6.7937 -6.7937 -6.6472 -6.6472 -6.2491 -6.2491 -6.2392 -6.2392 -6.0873 -6.0873 -6.0323 -6.0323 -5.2962 -5.2962 -5.2898 -5.2898 -5.2761 -5.2761 -5.2461 -5.2461 -4.9490 -4.9490 -4.9391 -4.9391 -4.9088 -4.9088 -4.8771 -4.8771 -3.1489 -3.1489 -3.1441 -3.1441 -3.1167 -3.1167 -3.1109 -3.1109 -3.0986 -3.0986 -3.0812 -3.0812 -2.7891 -2.7891 -2.7797 -2.7797 -2.7653 -2.7653 -2.7547 -2.7547 -2.7439 -2.7439 -2.7182 -2.7182 -2.4258 -2.4258 -1.7720 -1.7720 -0.2544 -0.2544 0.1719 0.1719 0.5871 0.5871 0.8203 0.8203 0.9613 0.9613 1.0518 1.0518 1.1948 1.1948 1.6363 1.6363 1.6984 1.6984 1.9505 1.9505 2.0204 2.0204 2.0868 2.0868 2.2347 2.2347 2.5539 2.5539 2.7527 2.7527 2.9145 2.9145 3.3388 3.3388 3.4909 3.4909 3.7291 3.7291 3.7620 3.7620 3.9012 3.9012 3.9533 3.9533 4.0541 4.0541 4.1450 4.1450 4.3414 4.3414 4.4294 4.4294 4.7503 4.7503 4.8270 4.8270 4.8517 4.8517 4.9229 4.9229 5.2170 5.2170 5.2478 5.2478 5.3764 5.3764 5.5569 5.5569 5.7522 5.7522 6.0400 6.0400 7.7615 7.7615 8.6794 8.6794 9.1265 9.1265 9.2359 9.2359 9.5858 9.5858 9.7169 9.7169 9.8866 9.8866 10.0517 10.0517 10.2257 10.2257 10.4245 10.4245 10.6213 10.6213 10.7747 10.7747 10.9642 10.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2424 ( 13577 PWs) bands (ev): -9.1978 -9.1978 -9.1451 -9.1451 -6.7950 -6.7950 -6.6674 -6.6674 -6.2477 -6.2477 -6.2341 -6.2341 -6.0810 -6.0810 -6.0455 -6.0455 -5.2914 -5.2914 -5.2858 -5.2858 -5.2749 -5.2749 -5.2362 -5.2362 -4.9484 -4.9484 -4.9418 -4.9418 -4.9040 -4.9040 -4.8781 -4.8781 -3.1367 -3.1367 -3.1288 -3.1288 -3.1162 -3.1162 -3.1084 -3.1084 -3.0975 -3.0975 -3.0736 -3.0736 -2.7872 -2.7872 -2.7791 -2.7791 -2.7688 -2.7688 -2.7575 -2.7575 -2.7408 -2.7408 -2.7225 -2.7225 -2.3302 -2.3302 -1.9736 -1.9736 -0.2239 -0.2239 0.3315 0.3315 0.6300 0.6300 0.8295 0.8295 0.9748 0.9748 1.0366 1.0366 1.2370 1.2370 1.6267 1.6267 1.7148 1.7148 1.8559 1.8559 2.0459 2.0459 2.1338 2.1338 2.1840 2.1840 2.3178 2.3178 2.7953 2.7953 2.8382 2.8382 3.2477 3.2477 3.3260 3.3260 3.4707 3.4707 3.6677 3.6677 3.8001 3.8001 3.9536 3.9536 4.1802 4.1802 4.2895 4.2895 4.5168 4.5168 4.6468 4.6468 4.7051 4.7051 4.8027 4.8027 4.8895 4.8895 5.0887 5.0887 5.2812 5.2812 5.3234 5.3234 5.4191 5.4191 5.6608 5.6608 5.7467 5.7467 5.9334 5.9334 8.1114 8.1114 8.8855 8.8855 9.0857 9.0857 9.2313 9.2313 9.3306 9.3306 9.6868 9.6868 9.8563 9.8563 9.9546 9.9546 10.1063 10.1063 10.3911 10.3911 10.5055 10.5055 10.6201 10.6201 10.8610 10.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581-0.0173 ( 13618 PWs) bands (ev): -9.1962 -9.1962 -9.1261 -9.1261 -6.7924 -6.7924 -6.6687 -6.6687 -6.2759 -6.2759 -6.2676 -6.2676 -6.0575 -6.0575 -6.0093 -6.0093 -5.2968 -5.2968 -5.2895 -5.2895 -5.2734 -5.2734 -5.2472 -5.2472 -4.9488 -4.9488 -4.9419 -4.9419 -4.9247 -4.9247 -4.8987 -4.8987 -3.1518 -3.1518 -3.1390 -3.1390 -3.1142 -3.1142 -3.1095 -3.1095 -3.0972 -3.0972 -3.0836 -3.0836 -2.7914 -2.7914 -2.7824 -2.7824 -2.7710 -2.7710 -2.7667 -2.7667 -2.7561 -2.7561 -2.7388 -2.7388 -2.3033 -2.3033 -1.8246 -1.8246 -0.2626 -0.2626 0.1537 0.1537 0.5330 0.5330 0.7129 0.7129 0.8998 0.8998 1.1090 1.1090 1.3597 1.3597 1.6048 1.6048 1.6945 1.6945 1.8764 1.8764 1.9508 1.9508 2.1516 2.1516 2.2742 2.2742 2.4690 2.4690 2.7270 2.7270 2.8713 2.8713 3.2598 3.2598 3.5266 3.5266 3.6785 3.6785 3.8069 3.8069 3.8885 3.8885 4.0202 4.0202 4.1662 4.1662 4.2682 4.2682 4.3475 4.3475 4.5924 4.5924 4.6551 4.6551 4.8288 4.8288 4.9635 4.9635 5.0784 5.0784 5.2938 5.2938 5.3823 5.3823 5.4947 5.4947 5.5576 5.5576 5.8421 5.8421 5.9851 5.9851 8.0427 8.0427 8.7078 8.7078 8.8476 8.8476 9.1386 9.1386 9.4038 9.4038 9.6526 9.6526 9.7328 9.7328 10.0380 10.0380 10.2078 10.2078 10.4160 10.4160 10.5814 10.5814 10.6781 10.6781 10.8010 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581 0.2250 ( 13591 PWs) bands (ev): -9.1785 -9.1785 -9.1417 -9.1417 -6.7924 -6.7924 -6.6841 -6.6841 -6.2750 -6.2750 -6.2697 -6.2697 -6.0533 -6.0533 -6.0211 -6.0211 -5.2921 -5.2921 -5.2857 -5.2857 -5.2723 -5.2723 -5.2359 -5.2359 -4.9482 -4.9482 -4.9440 -4.9440 -4.9229 -4.9229 -4.8984 -4.8984 -3.1345 -3.1345 -3.1292 -3.1292 -3.1135 -3.1135 -3.1073 -3.1073 -3.0953 -3.0953 -3.0758 -3.0758 -2.7912 -2.7912 -2.7834 -2.7834 -2.7725 -2.7725 -2.7678 -2.7678 -2.7572 -2.7572 -2.7381 -2.7381 -2.2006 -2.2006 -2.0112 -2.0112 -0.2414 -0.2414 0.3448 0.3448 0.5661 0.5661 0.7992 0.7992 0.9195 0.9195 1.1127 1.1127 1.3368 1.3368 1.5209 1.5209 1.6031 1.6031 1.7384 1.7384 1.9123 1.9123 2.0713 2.0713 2.2623 2.2623 2.3893 2.3893 2.7518 2.7518 2.8412 2.8412 3.2596 3.2596 3.3590 3.3590 3.5929 3.5929 3.7235 3.7235 3.8058 3.8058 4.0296 4.0296 4.2856 4.2856 4.3868 4.3868 4.5293 4.5293 4.6224 4.6224 4.7781 4.7781 4.9245 4.9245 4.9950 4.9950 5.1525 5.1525 5.2487 5.2487 5.4024 5.4024 5.5255 5.5255 5.6879 5.6879 5.8582 5.8582 6.0033 6.0033 8.1237 8.1237 8.5821 8.5821 8.8631 8.8631 9.1630 9.1630 9.3796 9.3796 9.5976 9.5976 9.8484 9.8484 9.9202 9.9202 10.1714 10.1714 10.3113 10.3113 10.5048 10.5048 10.5603 10.5603 10.8075 10.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581-0.2597 ( 13614 PWs) bands (ev): -9.1858 -9.1858 -9.1341 -9.1341 -6.7927 -6.7927 -6.6798 -6.6798 -6.2779 -6.2779 -6.2720 -6.2720 -6.0736 -6.0736 -6.0019 -6.0019 -5.2932 -5.2932 -5.2848 -5.2848 -5.2731 -5.2731 -5.2354 -5.2354 -4.9481 -4.9481 -4.9434 -4.9434 -4.9228 -4.9228 -4.8986 -4.8986 -3.1383 -3.1383 -3.1264 -3.1264 -3.1133 -3.1133 -3.1065 -3.1065 -3.0971 -3.0971 -3.0737 -3.0737 -2.7887 -2.7887 -2.7819 -2.7819 -2.7737 -2.7737 -2.7682 -2.7682 -2.7571 -2.7571 -2.7358 -2.7358 -2.2749 -2.2749 -1.8978 -1.8978 -0.2648 -0.2648 0.3087 0.3087 0.5670 0.5670 0.7009 0.7009 0.8365 0.8365 1.1389 1.1389 1.3548 1.3548 1.5344 1.5344 1.7032 1.7032 1.7964 1.7964 1.9569 1.9569 2.0714 2.0714 2.2142 2.2142 2.3316 2.3316 2.7645 2.7645 2.8783 2.8783 3.2879 3.2879 3.5007 3.5007 3.6005 3.6005 3.7503 3.7503 3.8832 3.8832 4.0238 4.0238 4.1947 4.1947 4.3099 4.3099 4.3844 4.3844 4.6340 4.6340 4.7391 4.7391 4.9213 4.9213 5.0043 5.0043 5.1560 5.1560 5.2693 5.2693 5.3661 5.3661 5.6016 5.6016 5.7255 5.7255 5.7909 5.7909 5.9387 5.9387 8.2301 8.2301 8.6092 8.6092 8.8670 8.8670 9.0624 9.0624 9.3349 9.3349 9.4771 9.4771 9.7940 9.7940 9.9987 9.9987 10.2210 10.2210 10.3239 10.3239 10.5374 10.5374 10.6448 10.6448 10.8347 10.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5163 0.0347 ( 13586 PWs) bands (ev): -9.1706 -9.1706 -9.1288 -9.1288 -6.7906 -6.7906 -6.6933 -6.6933 -6.2999 -6.2999 -6.2934 -6.2934 -6.0261 -6.0261 -5.9876 -5.9876 -5.2970 -5.2970 -5.2893 -5.2893 -5.2707 -5.2707 -5.2478 -5.2478 -4.9529 -4.9529 -4.9446 -4.9446 -4.9313 -4.9313 -4.9278 -4.9278 -3.1534 -3.1534 -3.1358 -3.1358 -3.1112 -3.1112 -3.1088 -3.1088 -3.0946 -3.0946 -3.0857 -3.0857 -2.8022 -2.8022 -2.7920 -2.7920 -2.7821 -2.7821 -2.7740 -2.7740 -2.7598 -2.7598 -2.7520 -2.7520 -2.1142 -2.1142 -1.9485 -1.9485 -0.2697 -0.2697 0.1172 0.1172 0.5142 0.5142 0.6450 0.6450 0.8809 0.8809 1.1229 1.1229 1.3989 1.3989 1.6511 1.6511 1.7149 1.7149 1.8355 1.8355 1.9774 1.9774 2.0913 2.0913 2.2566 2.2566 2.4458 2.4458 2.7167 2.7167 2.8452 2.8452 3.3186 3.3186 3.4428 3.4428 3.6594 3.6594 3.7701 3.7701 3.8672 3.8672 3.9494 3.9494 4.1465 4.1465 4.3206 4.3206 4.4697 4.4697 4.6286 4.6286 4.7179 4.7179 4.9719 4.9719 5.0391 5.0391 5.1684 5.1684 5.3405 5.3405 5.4287 5.4287 5.6585 5.6585 5.7934 5.7934 5.9684 5.9684 6.0717 6.0717 8.2914 8.2914 8.4179 8.4179 8.7654 8.7654 9.0127 9.0127 9.4215 9.4215 9.6114 9.6114 9.7058 9.7058 9.8444 9.8444 9.9809 9.9809 10.1702 10.1702 10.4089 10.4089 10.5350 10.5350 10.7324 10.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5163 0.2770 ( 13597 PWs) bands (ev): -9.1659 -9.1659 -9.1309 -9.1309 -6.7902 -6.7902 -6.6994 -6.6994 -6.3076 -6.3076 -6.2987 -6.2987 -6.0473 -6.0473 -5.9767 -5.9767 -5.2938 -5.2938 -5.2847 -5.2847 -5.2704 -5.2704 -5.2346 -5.2346 -4.9532 -4.9532 -4.9458 -4.9458 -4.9306 -4.9306 -4.9270 -4.9270 -3.1367 -3.1367 -3.1264 -3.1264 -3.1104 -3.1104 -3.1062 -3.1062 -3.0938 -3.0938 -3.0757 -3.0757 -2.8026 -2.8026 -2.7949 -2.7949 -2.7825 -2.7825 -2.7750 -2.7750 -2.7580 -2.7580 -2.7499 -2.7499 -2.1494 -2.1494 -1.9262 -1.9262 -0.2834 -0.2834 0.2617 0.2617 0.5499 0.5499 0.6501 0.6501 0.9382 0.9382 1.1085 1.1085 1.2658 1.2658 1.5403 1.5403 1.6386 1.6386 1.8009 1.8009 1.9451 1.9451 2.0047 2.0047 2.1671 2.1671 2.4277 2.4277 2.6917 2.6917 2.8799 2.8799 3.3155 3.3155 3.4475 3.4475 3.6283 3.6283 3.7527 3.7527 3.8781 3.8781 4.0446 4.0446 4.1888 4.1888 4.3542 4.3542 4.4743 4.4743 4.7242 4.7242 4.8450 4.8450 4.9823 4.9823 5.1151 5.1151 5.2686 5.2686 5.3746 5.3746 5.4732 5.4732 5.5970 5.5970 5.8940 5.8940 5.9889 5.9889 6.0501 6.0501 8.2119 8.2119 8.3735 8.3735 8.7599 8.7599 9.0585 9.0585 9.2391 9.2391 9.3729 9.3729 9.4689 9.4689 9.7292 9.7292 10.0344 10.0344 10.2305 10.2305 10.4178 10.4178 10.5418 10.5419 10.8967 10.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13562 PWs) bands (ev): -9.1514 -9.1514 -9.1514 -9.1514 -6.8239 -6.8239 -6.8239 -6.8239 -6.2049 -6.2049 -6.2049 -6.2049 -6.0358 -6.0358 -6.0358 -6.0358 -5.2926 -5.2926 -5.2926 -5.2926 -5.2731 -5.2731 -5.2731 -5.2731 -4.9484 -4.9484 -4.9484 -4.9484 -4.8946 -4.8946 -4.8946 -4.8946 -3.1443 -3.1443 -3.1443 -3.1443 -3.1179 -3.1179 -3.1179 -3.1179 -3.0982 -3.0982 -3.0982 -3.0982 -2.7859 -2.7859 -2.7859 -2.7859 -2.7593 -2.7593 -2.7593 -2.7593 -2.7331 -2.7331 -2.7331 -2.7331 -1.9741 -1.9741 -1.9741 -1.9741 -0.0846 -0.0846 -0.0846 -0.0846 0.7286 0.7286 0.7286 0.7286 0.9577 0.9577 0.9577 0.9577 1.4965 1.4965 1.4965 1.4965 1.6846 1.6846 1.6846 1.6846 2.0916 2.0916 2.0916 2.0916 2.2545 2.2545 2.2545 2.2545 2.8239 2.8239 2.8239 2.8239 3.4701 3.4701 3.4701 3.4701 3.7776 3.7776 3.7776 3.7776 3.9360 3.9360 3.9360 3.9360 4.0732 4.0732 4.0732 4.0732 4.4155 4.4155 4.4155 4.4155 4.5750 4.5750 4.5750 4.5750 5.0105 5.0105 5.0105 5.0105 5.2927 5.2927 5.2927 5.2927 5.6251 5.6251 5.6251 5.6251 5.9264 5.9264 5.9264 5.9264 8.5716 8.5716 8.5716 8.5716 8.8784 8.8784 8.8784 8.8784 9.3234 9.3234 9.3234 9.3234 9.9764 9.9764 9.9764 9.9764 10.3350 10.3350 10.3350 10.3350 10.6395 10.6395 10.6395 10.6395 10.9024 10.9024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2424 ( 13560 PWs) bands (ev): -9.1496 -9.1496 -9.1495 -9.1495 -6.8373 -6.8373 -6.8366 -6.8366 -6.2049 -6.2049 -6.2045 -6.2045 -6.0358 -6.0358 -6.0327 -6.0327 -5.2904 -5.2904 -5.2900 -5.2900 -5.2657 -5.2657 -5.2655 -5.2655 -4.9490 -4.9490 -4.9487 -4.9487 -4.8927 -4.8927 -4.8895 -4.8895 -3.1333 -3.1333 -3.1306 -3.1306 -3.1159 -3.1159 -3.1143 -3.1143 -3.0950 -3.0950 -3.0944 -3.0944 -2.7858 -2.7858 -2.7854 -2.7854 -2.7611 -2.7611 -2.7606 -2.7606 -2.7296 -2.7296 -2.7266 -2.7266 -2.0267 -2.0267 -2.0200 -2.0200 -0.0041 -0.0041 -0.0006 -0.0006 0.7273 0.7273 0.7669 0.7669 1.0116 1.0116 1.0589 1.0589 1.3306 1.3306 1.3366 1.3366 1.7529 1.7529 1.7982 1.7982 1.9868 1.9868 1.9891 1.9891 2.1761 2.1761 2.2741 2.2741 2.8039 2.8039 2.8384 2.8384 3.2960 3.2960 3.4059 3.4059 3.5818 3.5818 3.5980 3.5980 3.9923 3.9923 3.9947 3.9947 4.1298 4.1298 4.1380 4.1380 4.4657 4.4657 4.5193 4.5193 4.6626 4.6626 4.7251 4.7251 4.9594 4.9594 4.9656 4.9656 5.4586 5.4586 5.4714 5.4714 5.7569 5.7569 5.7667 5.7667 5.8125 5.8125 5.8147 5.8147 8.5501 8.5501 8.6140 8.6140 8.9727 8.9727 9.0315 9.0315 9.2281 9.2281 9.2911 9.2911 9.9809 9.9809 10.0084 10.0084 10.1958 10.1958 10.1988 10.1988 10.6110 10.6110 10.7096 10.7096 10.8596 10.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2581-0.0173 ( 13578 PWs) bands (ev): -9.1402 -9.1402 -9.1398 -9.1398 -6.8300 -6.8300 -6.8288 -6.8288 -6.2367 -6.2367 -6.2362 -6.2362 -6.0134 -6.0134 -6.0053 -6.0053 -5.2937 -5.2937 -5.2913 -5.2913 -5.2730 -5.2730 -5.2706 -5.2706 -4.9503 -4.9503 -4.9484 -4.9484 -4.9198 -4.9198 -4.9073 -4.9073 -3.1445 -3.1445 -3.1422 -3.1422 -3.1162 -3.1162 -3.1158 -3.1158 -3.0980 -3.0980 -3.0952 -3.0952 -2.7876 -2.7876 -2.7874 -2.7874 -2.7706 -2.7706 -2.7669 -2.7669 -2.7507 -2.7507 -2.7457 -2.7457 -1.9432 -1.9432 -1.9392 -1.9392 -0.0886 -0.0886 -0.0849 -0.0849 0.5755 0.5755 0.6292 0.6292 0.9893 0.9893 1.0428 1.0428 1.5202 1.5202 1.5386 1.5386 1.7023 1.7023 1.7311 1.7311 1.9401 1.9401 2.0412 2.0412 2.2996 2.2996 2.3265 2.3265 2.7928 2.7928 2.7931 2.7931 3.3985 3.3985 3.5370 3.5370 3.7160 3.7160 3.7292 3.7292 3.8887 3.8887 3.9380 3.9380 4.1560 4.1560 4.1767 4.1767 4.4040 4.4040 4.4110 4.4110 4.7357 4.7357 4.8042 4.8042 5.1248 5.1248 5.1645 5.1645 5.2703 5.2703 5.3382 5.3382 5.7431 5.7431 5.7441 5.7441 5.8185 5.8185 5.8871 5.8871 8.3650 8.3650 8.4594 8.4594 8.9699 8.9699 9.0692 9.0692 9.4080 9.4080 9.5138 9.5138 9.8052 9.8052 9.8952 9.8952 10.1946 10.1946 10.2080 10.2080 10.7041 10.7042 10.7469 10.7470 10.8988 10.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2581 0.2250 ( 13582 PWs) bands (ev): -9.1385 -9.1385 -9.1381 -9.1381 -6.8386 -6.8386 -6.8378 -6.8378 -6.2386 -6.2386 -6.2375 -6.2375 -6.0162 -6.0162 -6.0070 -6.0070 -5.2907 -5.2907 -5.2891 -5.2891 -5.2660 -5.2660 -5.2623 -5.2623 -4.9501 -4.9501 -4.9495 -4.9495 -4.9178 -4.9178 -4.9057 -4.9057 -3.1324 -3.1324 -3.1303 -3.1303 -3.1135 -3.1135 -3.1129 -3.1129 -3.0943 -3.0943 -3.0928 -3.0928 -2.7878 -2.7878 -2.7870 -2.7870 -2.7714 -2.7714 -2.7684 -2.7684 -2.7468 -2.7468 -2.7446 -2.7446 -1.9765 -1.9765 -1.9686 -1.9686 -0.0234 -0.0234 -0.0131 -0.0131 0.6517 0.6517 0.6543 0.6543 1.0857 1.0857 1.1115 1.1115 1.3279 1.3279 1.3553 1.3553 1.6403 1.6403 1.7050 1.7050 1.9378 1.9378 1.9536 1.9536 2.2612 2.2612 2.3103 2.3103 2.7704 2.7704 2.8015 2.8015 3.4026 3.4026 3.4514 3.4514 3.5490 3.5490 3.6057 3.6057 3.9442 3.9442 3.9946 3.9946 4.2527 4.2527 4.3351 4.3351 4.5086 4.5086 4.5530 4.5530 4.7910 4.7910 4.8090 4.8090 5.0250 5.0250 5.0827 5.0827 5.3709 5.3709 5.4416 5.4416 5.7803 5.7803 5.7911 5.7911 5.8741 5.8741 5.9238 5.9238 8.3486 8.3486 8.5175 8.5175 8.9660 8.9660 9.0334 9.0334 9.3714 9.3714 9.6192 9.6192 9.7851 9.7851 9.8882 9.8882 10.1271 10.1271 10.1974 10.1974 10.5257 10.5257 10.5525 10.5525 10.7704 10.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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3.9901 4.0016 4.0016 4.1696 4.1696 4.2348 4.2348 4.4028 4.4028 4.4173 4.4173 4.7220 4.7220 4.7733 4.7733 5.1604 5.1604 5.1774 5.1774 5.5038 5.5038 5.5567 5.5567 5.6539 5.6539 5.6589 5.6589 5.8133 5.8133 5.8892 5.8892 8.4209 8.4209 8.6000 8.6000 8.9505 8.9505 9.0597 9.0597 9.3385 9.3385 9.3550 9.3550 9.6634 9.6634 9.8711 9.8711 10.0843 10.0843 10.1014 10.1014 10.7583 10.7584 10.7763 10.7764 10.9114 10.9115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5163 0.0347 ( 13608 PWs) bands (ev): -9.1284 -9.1284 -9.1284 -9.1284 -6.8360 -6.8360 -6.8360 -6.8360 -6.2654 -6.2654 -6.2654 -6.2654 -5.9827 -5.9827 -5.9827 -5.9827 -5.2924 -5.2924 -5.2924 -5.2924 -5.2706 -5.2706 -5.2706 -5.2706 -4.9514 -4.9514 -4.9514 -4.9514 -4.9326 -4.9326 -4.9326 -4.9326 -3.1427 -3.1427 -3.1427 -3.1427 -3.1144 -3.1144 -3.1144 -3.1144 -3.0951 -3.0951 -3.0951 -3.0951 -2.7947 -2.7947 -2.7947 -2.7947 -2.7814 -2.7814 -2.7814 -2.7814 -2.7553 -2.7553 -2.7553 -2.7553 -1.9098 -1.9098 -1.9098 -1.9098 -0.0847 -0.0847 -0.0847 -0.0847 0.5302 0.5302 0.5302 0.5302 0.9990 0.9990 0.9990 0.9990 1.6167 1.6167 1.6167 1.6167 1.6670 1.6670 1.6670 1.6670 2.0053 2.0053 2.0053 2.0053 2.3619 2.3619 2.3619 2.3619 2.7375 2.7375 2.7375 2.7375 3.4976 3.4976 3.4976 3.4976 3.6290 3.6290 3.6290 3.6290 3.7754 3.7754 3.7754 3.7754 4.1262 4.1262 4.1262 4.1262 4.5840 4.5840 4.5840 4.5840 4.9885 4.9885 4.9885 4.9885 5.1524 5.1524 5.1524 5.1524 5.5746 5.5746 5.5746 5.5746 5.6121 5.6121 5.6121 5.6121 6.0375 6.0375 6.0375 6.0375 8.2442 8.2442 8.2442 8.2442 8.9167 8.9167 8.9167 8.9167 9.5879 9.5879 9.5879 9.5879 9.8130 9.8130 9.8130 9.8130 10.1002 10.1002 10.1002 10.1002 10.5742 10.5742 10.5742 10.5742 10.7262 10.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5163 0.2770 ( 13602 PWs) bands (ev): -9.1270 -9.1270 -9.1270 -9.1270 -6.8368 -6.8368 -6.8365 -6.8365 -6.2724 -6.2724 -6.2723 -6.2723 -5.9909 -5.9909 -5.9906 -5.9906 -5.2901 -5.2901 -5.2897 -5.2897 -5.2639 -5.2639 -5.2620 -5.2620 -4.9520 -4.9520 -4.9511 -4.9511 -4.9333 -4.9333 -4.9324 -4.9324 -3.1324 -3.1324 -3.1322 -3.1322 -3.1110 -3.1110 -3.1109 -3.1109 -3.0932 -3.0932 -3.0922 -3.0922 -2.7970 -2.7970 -2.7967 -2.7967 -2.7832 -2.7832 -2.7829 -2.7829 -2.7543 -2.7543 -2.7525 -2.7525 -1.8891 -1.8891 -1.8848 -1.8848 -0.1106 -0.1106 -0.1099 -0.1099 0.5640 0.5640 0.5907 0.5907 1.1153 1.1153 1.1372 1.1372 1.2859 1.2859 1.2897 1.2897 1.7802 1.7802 1.7928 1.7928 1.8969 1.8969 1.9372 1.9372 2.2788 2.2788 2.3025 2.3025 2.7440 2.7440 2.7928 2.7928 3.4563 3.4563 3.4901 3.4901 3.5807 3.5807 3.5969 3.5969 3.8940 3.8940 3.9457 3.9457 4.1292 4.1292 4.1543 4.1543 4.7543 4.7543 4.7596 4.7596 4.9252 4.9252 4.9931 4.9931 5.1955 5.1955 5.2004 5.2004 5.5292 5.5292 5.5459 5.5459 5.6685 5.6685 5.6759 5.6759 5.9733 5.9733 5.9919 5.9919 8.2971 8.2971 8.3001 8.3001 8.8922 8.8922 8.9579 8.9579 9.4382 9.4382 9.4488 9.4488 9.7220 9.7220 9.7263 9.7263 9.9503 9.9503 9.9620 9.9620 10.4291 10.4291 10.4897 10.4897 10.8680 10.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5947 ev ! total energy = -832.01331826 Ry Harris-Foulkes estimate = -832.01331827 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.32143699 Ry hartree contribution = 163.84391292 Ry xc contribution = -241.83317598 Ry ewald contribution = -595.70261821 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Tl2PAuS4.save init_run : 8.85s CPU 9.14s WALL ( 1 calls) electrons : 505.88s CPU 516.95s WALL ( 1 calls) Called by init_run: wfcinit : 7.44s CPU 7.52s WALL ( 1 calls) potinit : 0.23s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 423.09s CPU 426.50s WALL ( 23 calls) sum_band : 72.58s CPU 76.40s WALL ( 23 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 23 calls) v_h : 0.03s CPU 0.03s WALL ( 23 calls) v_xc : 0.32s CPU 0.32s WALL ( 23 calls) newd : 9.73s CPU 13.67s WALL ( 23 calls) mix_rho : 0.27s CPU 0.28s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.94s WALL ( 987 calls) cegterg : 404.66s CPU 407.79s WALL ( 483 calls) Called by sum_band: sum_band:bec : 9.62s CPU 9.62s WALL ( 483 calls) addusdens : 7.35s CPU 10.55s WALL ( 23 calls) Called by *egterg: h_psi : 255.48s CPU 258.44s WALL ( 1952 calls) s_psi : 36.74s CPU 36.64s WALL ( 1952 calls) g_psi : 0.21s CPU 0.27s WALL ( 1448 calls) cdiaghg : 81.31s CPU 81.44s WALL ( 1910 calls) cegterg:over : 14.27s CPU 14.22s WALL ( 1448 calls) cegterg:upda : 9.39s CPU 9.47s WALL ( 1448 calls) cegterg:last : 4.24s CPU 4.24s WALL ( 483 calls) cdiaghg:chol : 3.48s CPU 3.55s WALL ( 1910 calls) cdiaghg:inve : 2.97s CPU 2.87s WALL ( 1910 calls) cdiaghg:para : 5.57s CPU 5.93s WALL ( 3820 calls) Called by h_psi: h_psi:vloc : 200.25s CPU 203.13s WALL ( 1952 calls) h_psi:vnl : 54.76s CPU 54.82s WALL ( 1952 calls) add_vuspsi : 28.21s CPU 28.21s WALL ( 1952 calls) General routines calbec : 37.44s CPU 37.52s WALL ( 2435 calls) fft : 1.85s CPU 1.86s WALL ( 707 calls) ffts : 0.09s CPU 0.11s WALL ( 184 calls) fftw : 231.11s CPU 234.36s WALL ( 885360 calls) interpolate : 0.36s CPU 0.36s WALL ( 184 calls) Parallel routines fft_scatter : 141.69s CPU 143.79s WALL ( 886251 calls) PWSCF : 8m48.35s CPU 9m 4.38s WALL This run was terminated on: 20:45:30 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=